GENERAL INFO

Title: 000144306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -423.764537995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0722 -0.2655 3.2537 3.8667

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1157 -51.4278 -56.0520 1.3428 -4.9973 0.9550

JOB |

Energies

Energy Value Units
SCF Done: -423.764377679 Eh
Zero-point correction 0.181054 Eh
Thermal correction to Energy 0.188925 Eh
Thermal correction to Enthalpy 0.189869 Eh
Thermal correction to Gibbs Free Energy 0.149050 Eh
Sum of electronic and zero-point Energies -423.583324 Eh
Sum of electronic and thermal Energies -423.575453 Eh
Sum of electronic and thermal Enthalpies -423.574509 Eh
Sum of electronic and thermal Free Energies -423.615328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9994 0.4230 3.2828 3.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8189 -51.7001 -56.2617 1.8038 5.0224 -1.4254

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